National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at B3LYP/cc-pVDZ
Calculated values were scaled by 0.97.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.634
CH3OH Methyl alcohol 12 A" 200 324 124 0.617
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.347
CHONH2 formamide 12 A" 289 69 -220 4.196
CBr2F2 Methane, dibromodifluoro- 3 A1 140 315 175 0.444
C2F6 hexafluoroethane 4 A1u 68 45 -23 1.510
C3F8 perfluoropropane 13 A2 276 211 -65 1.306
CH3COOCH3 methyl acetate 27 A" 110 45 -65 2.457
C6H5NO2 Nitrobenzene 2 A1 3080 1591 -1489 1.936
C6H5NO2 Nitrobenzene 3 A1 3050 1460 -1590 2.090
C6H5NO2 Nitrobenzene 5 A1 1480 1149 -331 1.288
C6H5NO2 Nitrobenzene 6 A1 1348 1088 -260 1.239
C6H5NO2 Nitrobenzene 10 A1 1002 673 -329 1.488
C6H5NO2 Nitrobenzene 11 A1 851 385 -466 2.211
C6H5NO2 Nitrobenzene 14 A2 975 408 -567 2.388
C6H5NO2 Nitrobenzene 15 A2 838 61 -777 13.696
C6H5NO2 Nitrobenzene 18 B1 998 787 -211 1.268
C6H5NO2 Nitrobenzene 19 B1 936 697 -239 1.343
C6H5NO2 Nitrobenzene 21 B1 704 437 -267 1.610
C6H5NO2 Nitrobenzene 22 B1 675 167 -508 4.043
C6H5NO2 Nitrobenzene 25 B2 3080 1625 -1455 1.895
C6H5NO2 Nitrobenzene 26 B2 3080 1576 -1504 1.954
C6H5NO2 Nitrobenzene 32 B2 1162 604 -558 1.925
C6H5NO2 Nitrobenzene 33 B2 1069 512 -557 2.089
C6H5NO2 Nitrobenzene 34 B2 613 250 -363 2.447
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.681
C5H8 Cyclopentene 18 A' 254 144 -110 1.759
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.307
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.684
C2H3NO3 Oxamic acid 3 A' 2600 3459 859 0.752
NH2CN cyanamide 5 A' 408 625 217 0.653
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.245
C3H6O Oxetane 18 B1 90 64 -26 1.411
C3O2 Carbon suboxide 7 Πu 61 88 27 0.692
HCNO fulminic acid 5 Π 224 97 -127 2.314
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
COBr2 Carbonic dibromide 4 B1 757 498 -259 1.520
COBr2 Carbonic dibromide 6 B2 512 327 -185 1.564
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.237
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1730 -1240 1.717
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1390 -1539 2.107
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1358 -367 1.270
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1151 -290 1.252
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1019 -367 1.361
C5H8O Methyl cyclopropyl ketone 10 A' 1352 934 -418 1.448
C5H8O Methyl cyclopropyl ketone 11 A' 1201 892 -309 1.347
C5H8O Methyl cyclopropyl ketone 12 A' 1170 727 -443 1.609
C5H8O Methyl cyclopropyl ketone 13 A' 1096 363 -733 3.020
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3035 2007 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1380 515 0.627
C5H8O Methyl cyclopropyl ketone 33 A" 601 1007 406 0.597
C5H8O Methyl cyclopropyl ketone 34 A" 265 583 318 0.454
NaOH sodium hydroxide 3 Π 300 99 -201 3.043
SiF2+ Silicon difluoride cation 2 A1 350 254 -96 1.379
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.297
CH3OO methylperoxy radical 12 A" 170 133 -37 1.280
CH3 Methyl radical 2 A2" 606 452 -154 1.341
OH- hydroxide anion 1 Σ 3738 3213 -526 1.164
C4H9N Cyclobutylamine 21 A' 174 130 -44 1.339
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.496
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 155 -109 1.706
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 869 -267 1.307
CH2OH Hydroxymethyl radical 9 A 234 434 200 0.539
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.265
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.654
ClFO3 Perchloryl fluoride 6 E 405 327 -78 1.237
HClO4 perchloric acid 12 A" 191 137 -54 1.390
BF3+ boron trifluoride cation 3 E' 1662 945 -717 1.758
BF3+ boron trifluoride cation 4 E' 411 103 -308 3.976
AsH3+ Arsine cation 2 A1 452 683 231 0.662
BrF5 bromine pentafluoride 6 B2 281 203 -78 1.383
PCl5 Phosphorus pentachloride 2 A1' 370 262 -108 1.411
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.282
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.425
C3 carbon trimer 3 Πu 63 162 99 0.390
SiH- silicon monohydride anion 1 Σ 2175 1708 -467 1.273
SF5Cl sulfur chloropentafluoride 11 E 397 236 -161 1.684
SF5Cl sulfur chloropentafluoride 7 B2 505 301 -204 1.680
SF5Cl sulfur chloropentafluoride 5 B1 625 434 -191 1.441
ClOO chloroperoxy radical 2 A' 414 307 -106 1.346
ClOO chloroperoxy radical 3 A' 201 133 -68 1.511
H2OH2O water dimer 7 A' 143 206 63 0.693
H2OH2O water dimer 11 A" 108 179 71 0.605
H2OH2O water dimer 12 A" 88 -37 -125 -2.369
H2POH Phosphinous acid 9 A" 375 223 -152 1.682
ClS2 Sulfur chloride 1 A' 662 445 -217 1.486
ClONO chlorine nitrite 5 A' 270 208 -62 1.301
CH3BO Borane, methyloxo- 7 E 897 1386 489 0.647